ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

C38H41N3O8 — CID 75238646

IUPACethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C38H41N3O8/c1-2-49-32(42)21-39-38(47)35(44)31(23-48-22-25-14-7-4-8-15-25)41-37(46)30(20-24-12-5-3-6-13-24)40-36(45)29-19-11-18-27-26-16-9-10-17-28(26)34(43)33(27)29/h4,7-11,14-19,24,30-31H,2-3,5-6,12-13,20-23H2,1H3,(H,39,47)(H,40,45)(H,41,46)
InChIKeySDQRBGVDCTZVSS-UHFFFAOYSA-N
MW667.76 g/mol
LogP3.92
Rot. Bonds15

About ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 75238646) has the molecular formula C38H41N3O8 and a molecular weight of 667.76 g/mol. Its IUPAC name is ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID75238646
Molecular FormulaC38H41N3O8
Molecular Weight667.76 g/mol
Exact Mass667.29
IUPAC Nameethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIInChI=1S/C38H41N3O8/c1-2-49-32(42)21-39-38(47)35(44)31(23-48-22-25-14-7-4-8-15-25)41-37(46)30(20-24-12-5-3-6-13-24)40-36(45)29-19-11-18-27-26-16-9-10-17-28(26)34(43)33(27)29/h4,7-11,14-19,24,30-31H,2-3,5-6,12-13,20-23H2,1H3,(H,39,47)(H,40,45)(H,41,46)
InChIKeySDQRBGVDCTZVSS-UHFFFAOYSA-N
XLogP3.92
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.76
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate (CID 75238646) is ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc2c1C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is SDQRBGVDCTZVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O8/c1-2-49-32(42)21-39-38(47)35(44)31(23-48-22-25-14-7-4-8-15-25)41-37(46)30(20-24-12-5-3-6-13-24)40-36(45)29-19-11-18-27-26-16-9-10-17-28(26)34(43)33(27)29/h4,7-11,14-19,24,30-31H,2-3,5-6,12-13,20-23H2,1H3,(H,39,47)(H,40,45)(H,41,46).
What are the key properties of ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 667.76 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[3-cyclohexyl-2-[(9-oxofluorene-1-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 75238646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).